[(E)-2-methylhept-2-enyl] 4-oxopentanoate

C13H22O3 — CID 58988327

IUPAC[(E)-2-methylhept-2-enyl] 4-oxopentanoate
SMILESCCCC/C=C(\C)COC(=O)CCC(C)=O
InChIInChI=1S/C13H22O3/c1-4-5-6-7-11(2)10-16-13(15)9-8-12(3)14/h7H,4-6,8-10H2,1-3H3/b11-7+
InChIKeyRVTFWKIRPQZQSY-YRNVUSSQSA-N
MW226.32 g/mol
LogP3.04
Rot. Bonds8

About [(E)-2-methylhept-2-enyl] 4-oxopentanoate

[(E)-2-methylhept-2-enyl] 4-oxopentanoate (PubChem CID 58988327) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is [(E)-2-methylhept-2-enyl] 4-oxopentanoate.

Molecular Properties

Compound Name[(E)-2-methylhept-2-enyl] 4-oxopentanoate
PubChem CID58988327
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name[(E)-2-methylhept-2-enyl] 4-oxopentanoate
SMILESCCCC/C=C(\C)COC(=O)CCC(C)=O
InChIInChI=1S/C13H22O3/c1-4-5-6-7-11(2)10-16-13(15)9-8-12(3)14/h7H,4-6,8-10H2,1-3H3/b11-7+
InChIKeyRVTFWKIRPQZQSY-YRNVUSSQSA-N
XLogP3.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-methylnon-2-enyl propanoate
CID 5066536
2-methyldec-2-enyl acetate
CID 123999734
2-oxopropyl 4-oxopentanoate
CID 56979422
butyl (E)-6-methylnon-5-enoate
CID 88848772
[(E)-4,4,4-trideuterio-2-methylbut-2-enyl] hexanoate
CID 91748465
diethyl (2E)-2-pentylidenepentanedioate
CID 11043359
(6-hydroxy-2,6-dimethylocta-2,7-dienyl) octadec-9-enoate
CID 163081879
(3-cyano-2-methylprop-2-enyl) dodecanoate
CID 71322626
(Z)-4-methyldec-4-en-2-one
CID 15267519
methyl (E)-3-methylnon-3-enoate
CID 121218626
2,6-dimethylocta-2,7-dienyl 3-oxoundecanoate
CID 54429845
1-O-pentyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate
CID 118506626

Frequently Asked Questions

What is the IUPAC name of [(E)-2-methylhept-2-enyl] 4-oxopentanoate?
The IUPAC name of [(E)-2-methylhept-2-enyl] 4-oxopentanoate (CID 58988327) is [(E)-2-methylhept-2-enyl] 4-oxopentanoate.
What is the SMILES notation for [(E)-2-methylhept-2-enyl] 4-oxopentanoate?
The canonical SMILES for [(E)-2-methylhept-2-enyl] 4-oxopentanoate is CCCC/C=C(\C)COC(=O)CCC(C)=O.
What is the InChIKey of [(E)-2-methylhept-2-enyl] 4-oxopentanoate?
The InChIKey is RVTFWKIRPQZQSY-YRNVUSSQSA-N. The full InChI is InChI=1S/C13H22O3/c1-4-5-6-7-11(2)10-16-13(15)9-8-12(3)14/h7H,4-6,8-10H2,1-3H3/b11-7+.
What are the key properties of [(E)-2-methylhept-2-enyl] 4-oxopentanoate?
[(E)-2-methylhept-2-enyl] 4-oxopentanoate has a molecular weight of 226.32 g/mol, XLogP of 3.04, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-methylhept-2-enyl] 4-oxopentanoate is sourced from PubChem (CID 58988327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).